Binding information for 3eoc_ligand_4_11.mol2(FDBF02614)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eoc_ligand_4_11.mol2 | 3eoc | 1 | -6.17 | O(C)c1c(OC)c(OC)cc(c1)N | 13 |
Structure and binding mode of 3eoc_ligand_4_11.mol2(FDBF02614)
Important binding residues for 3eoc_ligand_4_11.mol2(FDBF02614)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eoc | ILE10 | -2.42 | 0.24 | -2.18 | 0.07 | -2.12 |
| 3eoc | PHE82 | -0.80 | -0.05 | -0.85 | 0.38 | -0.48 |
| 3eoc | LEU83 | 0.31 | -3.00 | -2.69 | 1.94 | -0.74 |
| 3eoc | GLN85 | -1.98 | -0.77 | -2.75 | 0.95 | -1.80 |
| 3eoc | LEU134 | -0.68 | 0.20 | -0.48 | -0.21 | -0.69 |
